VMD-L Mailing List
From: Mingchao Wang (wmc8611_at_gmail.com)
Date: Tue Jun 04 2013 - 21:04:40 CDT
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Hi Axel,
Thanks for your reply. For question 1, I have read the manual for
signalproc plugin. However, I cannot fully understand the sentence about
parameter <max. freq>: *largest frequency to be considered in the
calculation in wavenumbers (cm^-1)*. I am still confused about the unit of
<max. freq>, (s^-1) or (cm^-1)?
Kind regards,
M.C.
On Mon, Jun 3, 2013 at 6:16 PM, Axel Kohlmeyer <akohlmey_at_gmail.com> wrote:
> On Mon, Jun 3, 2013 at 7:33 AM, Mingchao Wang <wmc8611_at_gmail.com> wrote:
> > Hi Axel,
> >
> > Recently, I am using signalproc plugin to calculate velocity
> autocorrelation
> > function. However, I still have some problems that need your help.
>
> > 1. For the parameter <max. freq>, the unit of this parameter is that of
> > frequency (s^-1) or wavenumber (cm^-1). Calculation of VAF needs the
> power
> > spectrum with respect to frequency.
>
> http://www.ks.uiuc.edu/Research/vmd/plugins/signalproc/
>
> >
> > 2. Is that possible to read LAMMPS output file to import data?
>
> http://www.ks.uiuc.edu/Research/vmd/plugins/molfile/
>
> please help yourself.
>
> thanks,
> axel.
>
>
> > Kind regards,
> >
> >
> > M.C.
>
>
>
> --
> Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0
> International Centre for Theoretical Physics, Trieste. Italy.
>
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